4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine

C18H18ClFN4O2 — CID 118900258

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
SMILESCOCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N
InChIInChI=1S/C18H18ClFN4O2/c1-25-5-2-6-26-17-9-16-12(8-15(17)21)18(23-10-22-16)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)
InChIKeyPNHSDTZEYGMHNA-UHFFFAOYSA-N
MW376.82 g/mol
LogP4.16
Rot. Bonds7

About 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine (PubChem CID 118900258) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
PubChem CID118900258
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
SMILESCOCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N
InChIInChI=1S/C18H18ClFN4O2/c1-25-5-2-6-26-17-9-16-12(8-15(17)21)18(23-10-22-16)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24)
InChIKeyPNHSDTZEYGMHNA-UHFFFAOYSA-N
XLogP4.16
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
CID 126689897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine (CID 118900258) is 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine is COCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine?
The InChIKey is PNHSDTZEYGMHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-25-5-2-6-26-17-9-16-12(8-15(17)21)18(23-10-22-16)24-11-3-4-14(20)13(19)7-11/h3-4,7-10H,2,5-6,21H2,1H3,(H,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine has a molecular weight of 376.82 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine is sourced from PubChem (CID 118900258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).